GENERAL INFO

Title: 000273951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.05864169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6492 2.0760 -2.4977 4.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9851 -110.1302 -114.5308 4.4738 -2.3869 2.7605

JOB |

Energies

Energy Value Units
SCF Done: -1110.05859799 Eh
Zero-point correction 0.315281 Eh
Thermal correction to Energy 0.335561 Eh
Thermal correction to Enthalpy 0.336505 Eh
Thermal correction to Gibbs Free Energy 0.263059 Eh
Sum of electronic and zero-point Energies -1109.743317 Eh
Sum of electronic and thermal Energies -1109.723037 Eh
Sum of electronic and thermal Enthalpies -1109.722093 Eh
Sum of electronic and thermal Free Energies -1109.795539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5943 1.9438 -2.6775 4.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1995 -111.1144 -114.6460 5.2058 -1.0495 3.4803

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